2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4,6-diiodophenol

C9H8F3I2NO2 — CID 171265985

IUPAC2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4,6-diiodophenol
SMILESN[C@H](c1cc(I)cc(I)c1O)[C@@H](O)C(F)(F)F
InChIInChI=1S/C9H8F3I2NO2/c10-9(11,12)8(17)6(15)4-1-3(13)2-5(14)7(4)16/h1-2,6,8,16-17H,15H2/t6-,8-/m1/s1
InChIKeyBGFGVORGLUFWES-HTRCEHHLSA-N
MW472.97 g/mol
LogP2.52
Rot. Bonds2

About 2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4,6-diiodophenol

2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4,6-diiodophenol (PubChem CID 171265985) has the molecular formula C9H8F3I2NO2 and a molecular weight of 472.97 g/mol. Its IUPAC name is 2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4,6-diiodophenol.

Molecular Properties

Compound Name2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4,6-diiodophenol
PubChem CID171265985
Molecular FormulaC9H8F3I2NO2
Molecular Weight472.97 g/mol
Exact Mass472.86
IUPAC Name2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4,6-diiodophenol
SMILESN[C@H](c1cc(I)cc(I)c1O)[C@@H](O)C(F)(F)F
InChIInChI=1S/C9H8F3I2NO2/c10-9(11,12)8(17)6(15)4-1-3(13)2-5(14)7(4)16/h1-2,6,8,16-17H,15H2/t6-,8-/m1/s1
InChIKeyBGFGVORGLUFWES-HTRCEHHLSA-N
XLogP2.52
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(1S,2R)-1-amino-2-hydroxypropyl]-4,6-diiodophenol
CID 130604734
2-[(1S,2R)-1-amino-2-hydroxypropyl]-4,6-diiodophenol;hydrochloride
CID 171271638
2-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4,6-diiodophenol
CID 171271640
2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-4,6-diiodophenol;hydrochloride
CID 171271648
2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-diiodophenol
CID 171265975
2-[(1S)-1-aminoethyl]-4,6-diiodophenol
CID 130709990
2-[(1R)-1-amino-2,2-dimethylpropyl]-4,6-diiodophenol;hydrochloride
CID 171251664
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-4,6-diiodophenol
CID 171271657
2-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-4,6-diiodophenol
CID 171271661
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-4,6-diiodophenol;hydrochloride
CID 171265996
2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]phenol;hydrochloride
CID 171161014
2-[(1S)-1-aminobutyl]-4,6-diiodophenol
CID 131101034

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4,6-diiodophenol?
The IUPAC name of 2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4,6-diiodophenol (CID 171265985) is 2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4,6-diiodophenol.
What is the SMILES notation for 2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4,6-diiodophenol?
The canonical SMILES for 2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4,6-diiodophenol is N[C@H](c1cc(I)cc(I)c1O)[C@@H](O)C(F)(F)F.
What is the InChIKey of 2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4,6-diiodophenol?
The InChIKey is BGFGVORGLUFWES-HTRCEHHLSA-N. The full InChI is InChI=1S/C9H8F3I2NO2/c10-9(11,12)8(17)6(15)4-1-3(13)2-5(14)7(4)16/h1-2,6,8,16-17H,15H2/t6-,8-/m1/s1.
What are the key properties of 2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4,6-diiodophenol?
2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4,6-diiodophenol has a molecular weight of 472.97 g/mol, XLogP of 2.52, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4,6-diiodophenol is sourced from PubChem (CID 171265985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).